![CAS 4746-77-4 [1,1′-Biphenyl]-4,4′-diaMine, 2,2′,6,6′-tetraMethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4746-77-4.gif)
CAS RN: 4746-77-4
[1,1′-Biphenyl]-4,4′-diaMine, 2,2′,6,6′-tetraMethyl-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4746-77-4
- Purity/Analytical Methods: >99.0%
4746-77-4 / 4-(4-amino-2,6-dimethylphenyl)-3,5-dimethylaniline
Basic Information
CAS
4746-77-4
Multi CAS
No
Molecular Formula
C16H20N2
Molecular Weight
240.340000
Exact Mass
240.162649
InChI
InChI=1S/C16H20N2/c1-9-5-13(17)6-10(2)15(9)16-11(3)7-14(18)8-12(16)4/h5-8H,17-18H2,1-4H3
InChIKey
XUBKCXMWPKLPPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.65
TPSA
52.04
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
3.6
Consensus LogP
3.55
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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